(E)-N-(2-amino-4-fluorophenyl)-3-[4-[[methyl(3-tricyclo[3.3.1.03,7]nonanylmethyl)amino]methyl]phenyl]prop-2-enamide

C27H32FN3O — CID 118699562

IUPAC(E)-N-(2-amino-4-fluorophenyl)-3-[4-[[methyl(3-tricyclo[3.3.1.03,7]nonanylmethyl)amino]methyl]phenyl]prop-2-enamide
SMILESCN(Cc1ccc(/C=C/C(=O)Nc2ccc(F)cc2N)cc1)CC12CC3CC(CC1C3)C2
InChIInChI=1S/C27H32FN3O/c1-31(17-27-14-20-10-21(15-27)12-22(27)11-20)16-19-4-2-18(3-5-19)6-9-26(32)30-25-8-7-23(28)13-24(25)29/h2-9,13,20-22H,10-12,14-17,29H2,1H3,(H,30,32)/b9-6+
InChIKeyAUKKTKHBBHSQDS-RMKNXTFCSA-N
MW433.57 g/mol
LogP5.32
Rot. Bonds7

About (E)-N-(2-amino-4-fluorophenyl)-3-[4-[[methyl(3-tricyclo[3.3.1.03,7]nonanylmethyl)amino]methyl]phenyl]prop-2-enamide

(E)-N-(2-amino-4-fluorophenyl)-3-[4-[[methyl(3-tricyclo[3.3.1.03,7]nonanylmethyl)amino]methyl]phenyl]prop-2-enamide (PubChem CID 118699562) has the molecular formula C27H32FN3O and a molecular weight of 433.57 g/mol. Its IUPAC name is (E)-N-(2-amino-4-fluorophenyl)-3-[4-[[methyl(3-tricyclo[3.3.1.03,7]nonanylmethyl)amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-amino-4-fluorophenyl)-3-[4-[[methyl(3-tricyclo[3.3.1.03,7]nonanylmethyl)amino]methyl]phenyl]prop-2-enamide
PubChem CID118699562
Molecular FormulaC27H32FN3O
Molecular Weight433.57 g/mol
Exact Mass433.25
IUPAC Name(E)-N-(2-amino-4-fluorophenyl)-3-[4-[[methyl(3-tricyclo[3.3.1.03,7]nonanylmethyl)amino]methyl]phenyl]prop-2-enamide
SMILESCN(Cc1ccc(/C=C/C(=O)Nc2ccc(F)cc2N)cc1)CC12CC3CC(CC1C3)C2
InChIInChI=1S/C27H32FN3O/c1-31(17-27-14-20-10-21(15-27)12-22(27)11-20)16-19-4-2-18(3-5-19)6-9-26(32)30-25-8-7-23(28)13-24(25)29/h2-9,13,20-22H,10-12,14-17,29H2,1H3,(H,30,32)/b9-6+
InChIKeyAUKKTKHBBHSQDS-RMKNXTFCSA-N
XLogP5.32
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[[1-adamantylmethyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 90479372
(E)-3-[4-[[1-adamantylmethyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 169494176
(E)-N-methyl-3-[4-[[(111C)methyl(1-tricyclo[4.3.1.13,8]undecanylmethyl)amino]methyl]phenyl]prop-2-enamide
CID 122548335
[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid
CID 155168679
N-(2-amino-4-fluorophenyl)adamantane-1-carboxamide
CID 16773628
(E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
CID 46199541
(E)-N-(2-aminophenyl)-3-[4-[[cyclohexylmethyl(methyl)amino]methyl]phenyl]prop-2-enamide
CID 118699488
(E)-3-[4-[[1-adamantyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118699484
(E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
CID 118699503
(E)-N-(4-fluoro-2-methylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 8863833
1-adamantylmethyl-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamic acid
CID 123831022
N-[1-[2-(1-adamantyl)-2-oxoethyl]pyridin-1-ium-4-yl]-3-(4-aminophenyl)prop-2-enamide
CID 72986946

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-amino-4-fluorophenyl)-3-[4-[[methyl(3-tricyclo[3.3.1.03,7]nonanylmethyl)amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-amino-4-fluorophenyl)-3-[4-[[methyl(3-tricyclo[3.3.1.03,7]nonanylmethyl)amino]methyl]phenyl]prop-2-enamide (CID 118699562) is (E)-N-(2-amino-4-fluorophenyl)-3-[4-[[methyl(3-tricyclo[3.3.1.03,7]nonanylmethyl)amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-amino-4-fluorophenyl)-3-[4-[[methyl(3-tricyclo[3.3.1.03,7]nonanylmethyl)amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-amino-4-fluorophenyl)-3-[4-[[methyl(3-tricyclo[3.3.1.03,7]nonanylmethyl)amino]methyl]phenyl]prop-2-enamide is CN(Cc1ccc(/C=C/C(=O)Nc2ccc(F)cc2N)cc1)CC12CC3CC(CC1C3)C2.
What is the InChIKey of (E)-N-(2-amino-4-fluorophenyl)-3-[4-[[methyl(3-tricyclo[3.3.1.03,7]nonanylmethyl)amino]methyl]phenyl]prop-2-enamide?
The InChIKey is AUKKTKHBBHSQDS-RMKNXTFCSA-N. The full InChI is InChI=1S/C27H32FN3O/c1-31(17-27-14-20-10-21(15-27)12-22(27)11-20)16-19-4-2-18(3-5-19)6-9-26(32)30-25-8-7-23(28)13-24(25)29/h2-9,13,20-22H,10-12,14-17,29H2,1H3,(H,30,32)/b9-6+.
What are the key properties of (E)-N-(2-amino-4-fluorophenyl)-3-[4-[[methyl(3-tricyclo[3.3.1.03,7]nonanylmethyl)amino]methyl]phenyl]prop-2-enamide?
(E)-N-(2-amino-4-fluorophenyl)-3-[4-[[methyl(3-tricyclo[3.3.1.03,7]nonanylmethyl)amino]methyl]phenyl]prop-2-enamide has a molecular weight of 433.57 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-amino-4-fluorophenyl)-3-[4-[[methyl(3-tricyclo[3.3.1.03,7]nonanylmethyl)amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118699562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).